Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
LORLATINIB

LORLATINIB


ATC L01XE44

ANTINEOPLASTIC
KINASE INHIBITOR
TREATMENT OF ANAPLASTIC LYMPHOMA KINASE (ALK)-POSITIVE METASTATIC NON-SMALL CELL LUNG CANCER (NSCLC)
ACTIVITY AGAINST ALK AND ROS1 AS WELL AS TYK1, FER, FPS, TRKA, TRKB, TRKC, FAK, FAK2, AND ACK

ORAL

Cmax 1.42 MICROMOLAR

Tmax 1.2 HOUR

F 81 PERCENT

VD 305 LITER

PPB 66 PERCENT

Cl 11 LITER / HOUR

HT 24 HOUR

SOLUBILITY 0.17 MILLIGRAM PER MILLILITER

ALK
ROS1

PDB 5A9U (HUMAN ANAPLASTIC LYMPHOMA KINASE)

LIGAND CODE = 5P8 (link to the list of PDB complexes)

Download experimental 3D coordinates of 5P8 with added hydrogens

ALK tyrosine kinase receptor Q07912ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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